S-cyano 3,3-dimethylbutanethioate

C7H11NOS — CID 118026654

IUPACS-cyano 3,3-dimethylbutanethioate
SMILESCC(C)(C)CC(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-7(2,3)4-6(9)10-5-8/h4H2,1-3H3
InChIKeyBZOZQKUAMWKSQH-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.16
Rot. Bonds1

About S-cyano 3,3-dimethylbutanethioate

S-cyano 3,3-dimethylbutanethioate (PubChem CID 118026654) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is S-cyano 3,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-cyano 3,3-dimethylbutanethioate
PubChem CID118026654
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameS-cyano 3,3-dimethylbutanethioate
SMILESCC(C)(C)CC(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-7(2,3)4-6(9)10-5-8/h4H2,1-3H3
InChIKeyBZOZQKUAMWKSQH-UHFFFAOYSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-cyano 3,3-dimethylbutanethioate?
The IUPAC name of S-cyano 3,3-dimethylbutanethioate (CID 118026654) is S-cyano 3,3-dimethylbutanethioate.
What is the SMILES notation for S-cyano 3,3-dimethylbutanethioate?
The canonical SMILES for S-cyano 3,3-dimethylbutanethioate is CC(C)(C)CC(=O)SC#N.
What is the InChIKey of S-cyano 3,3-dimethylbutanethioate?
The InChIKey is BZOZQKUAMWKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-7(2,3)4-6(9)10-5-8/h4H2,1-3H3.
What are the key properties of S-cyano 3,3-dimethylbutanethioate?
S-cyano 3,3-dimethylbutanethioate has a molecular weight of 157.24 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano 3,3-dimethylbutanethioate is sourced from PubChem (CID 118026654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).